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194_6_70805909 Dupes Run TOTOPOL

Structure Data

Name

194_6_70805909

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

16.916

UC volume (Å³)

8512.542

avg. TD₁₀

753

Lattice Parameters

30.026

10.902

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 30 45 69 98 126 162 199 243 292 333 394 468
VS T1	3.6.5_{2}.8.5_{2}.12
CS T2	1 4 11 17 27 44 66 95 130 169 202 233 281 343 391 449
VS T2	4.8.5_{2}.6.5_{2}.28
CS T3	1 4 8 14 28 40 66 92 125 161 195 236 285 336 397 460
VS T3	3.4.5.5.5.5
CS T4	1 4 8 15 25 41 64 91 121 157 197 240 283 331 393 453
VS T4	3.8.3.24.5_{2}.6
CS T5	1 4 8 17 28 47 65 98 114 156 193 235 279 340 395 462
VS T5	3.8.3.12.5_{2}.6
CS T6	1 4 10 20 35 54 76 102 131 163 200 247 305 364 420 481
VS T6	4.6.4.12_{2}.6.8

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_70805909_bgbmin.cif
# energy = 0.999989
#FD = 16.92 T-atoms/1000 Angstroms^3

_cell_length_a           30.0264
_cell_length_b           30.0264
_cell_length_c           10.9024
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.40068 0.42380 0.10189
O O_11_1 0.44693 0.44693 0.00000
O O_11_2 0.41544 0.44664 0.25000
O O_12_1 0.37428 0.35683 0.10928
O O_13_1 0.45779 0.38561 0.00092
Si Si2 0.31027 0.35838 0.00218
O O_22_1 0.30172 0.30172 0.00000
O O_24_1 0.24787 0.33220 -0.00144
O O_25_1 0.31669 0.39902 0.12901
Si Si3 0.44190 0.34188 0.11437
O O_33_1 0.46335 0.36531 0.25000
O O_34_1 0.28000 0.39970 -0.10870
O O_35_1 0.32373 0.47760 -0.05925
Si Si4 0.23661 0.37786 0.00000
O O_44_1 0.18030 0.36059 -0.05546
O O_45_1 0.25459 0.42408 0.10332
Si Si5 0.31161 0.45496 0.08039
O O_56_1 0.33780 0.51139 0.13691
Si Si6 0.33380 0.56552 0.11448
O O_66_1 0.33437 0.58403 0.25000
O O_66_2 0.38628 0.61372 0.05037
O O_66_3 0.27795 0.55589 0.05658

_iza_sc_Energy_eV_TO2 = 0.999989

_iza_sc_FrameworkDensity = 16.916231

_iza_sc_avgTD10 = 752.000

loop_
_iza_sc_CoordinationSequence
1 4 11 17 27 44 66 95 130 169 202 233 281 343 391 449 
1 4 8 14 28 40 66 92 125 161 195 236 285 336 397 460 
1 4 9 18 30 45 69 98 126 162 199 243 292 333 394 468 
1 4 8 15 25 41 64 91 121 157 197 240 283 331 393 453 
1 4 8 17 28 47 65 98 114 156 193 235 279 340 395 462 
1 4 10 20 35 54 76 102 131 163 200 247 305 364 420 481

loop_
_iza_sc_VertexSymbols
4.8.5_{2}.6.5_{2}.28
3.4.5.5.5.5
3.6.5_{2}.8.5_{2}.12
3.8.3.24.5_{2}.6
3.8.3.12.5_{2}.6
4.6.4.12_{2}.6.8

#MMJT_TO_anneal_parms 58 30.026384498 10.902401471 0.400678584 0.423801767 0.101889137 0.310273682 0.358377468 0.002181327 0.441901171 0.341879482 0.114373342 0.236613709 0.377859405 0.000000922 0.311613070 0.454960716 0.080389788 0.333799371 0.565517933 0.114479590 0.446928099 0.415439605 0.446638493 0.374278025 0.356829559 0.109278423 0.457787658 0.385606123 0.000917401 0.301719731 0.247870120 0.332203679 -0.001443878 0.316687757 0.399020633 0.129009188 0.463353882 0.365314906 0.279998876 0.399698228 -0.108695539 0.323730603 0.477600271 -0.059246905 0.360593876 -0.055459684 0.254593944 0.424075444 0.103323036 0.337798151 0.511392086 0.136906749 0.334371067 0.584031147 0.613717729 0.050373321 0.555891487 0.056581955 0.999988933
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 26 0
# 0 7 1
# 0 7 2
# 1 7 1
# 1 0 3
# 1 0 4
# 2 26 2
# 2 7 3
# 2 7 4
# 3 35 3
# 3 0 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 35 5